Materials Data on CsNpMoO6 by Materials Project

Abstract

CsNpMoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.65 Å. Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with two equivalent NpO7 pentagonal bipyramids, corners with two equivalent MoO5 trigonal bipyramids, an edgeedge with one NpO7 pentagonal bipyramid, and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 1.82–2.43 Å. Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent NpO7 pentagonal bipyramids, edges with two equivalent NpO7 pentagonal bipyramids, and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.75–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np5+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Np5+, and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Np5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np5+ and one Mo6+ atom.